methyl 5-bromo-6-fluoro-1H-indazole-4-carboxylate - ≥97% , CAS No.1037841-25-0

CAS: 1037841-25-0 Cat. No.: M626637 Molecular Weight: 273.06 PubChem CID: 59145874

GRADE & PURITY ≥97%

Synonyms

1037841-25-0 | F18702 | BS-14204 | SCHEMBL3577890 | AKOS016006120 | 1H-Indazole-4-carboxylic acid, 5-bromo-6-fluoro-, methyl ester | SY322236 | Methyl 5-bromo-6-fluoro-1H-indazole-4-carboxylate | Methyl5-bromo-6-fluoro-1H-indazole-4-carboxylate | MFCD1317

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1037841-25-0 | F18702 | BS-14204 | SCHEMBL3577890 | AKOS016006120 | 1H-Indazole-4-carboxylic acid, 5-bromo-6-fluoro-, methyl ester | SY322236 | Methyl 5-bromo-6-fluoro-1H-indazole-4-carboxylate | Methyl5-bromo-6-fluoro-1H-indazole-4-carboxylate | MFCD1317

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C2C=NNC2=CC(=C1Br)F
• IUPAC Name: methyl 5-bromo-6-fluoro-1H-indazole-4-carboxylate
• InChIKey: DPUNGDFMRGBMOY-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrFN2O2/c1-15-9(14)7-4-3-12-13-6(4)2-5(11)8(7)10/h2-3H,1H3,(H,12,13)
• Isomeric SMILES: COC(=O)C1=C2C=NNC2=CC(=C1Br)F
• Alternate CAS: 1037841-25-0
• PubChem CID: 59145874
• Molecular Weight: 273.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Indazoles Aryl fluorides Aryl bromides Vinylogous halides Pyrazoles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzopyrazole - Indazole - Aryl bromide - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Vinylogous halide - Methyl ester - Pyrazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 273.060 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 271.96 Da
• Monoisotopic Mass: 271.96 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1